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Table 2 The 12 small molecules from the PubChem Compound database with the highest predicted binding affinity for α3β2–nAChR identified by SPIDR [41,42,43,44,45,46,47,48,49,50,51,52]

From: SPIDR: small-molecule peptide-influenced drug repurposing

Rank CIDa Molecular Formula Molar Massb Gbindc
1 25,131,416 C42H66N8 683.03 −21.88
2 58,420,086 C40H62N6O4 690.96 −17.87
3 46,883,273 C44H63N5 662.00 −17.32
4 11,017,883 C44H68N4O2 685.04 −17.19
5 46,702,076 C37H49N9O3 667.84 −16.20
6 19,311,642 C41H31N3O5S 677.77 −16.02
7 19,311,407 C41H33N3O4S 663.78 −15.92
8 19,303,632 C41H36N4O3S2 696.88 −15.62
9 69,091,626 C39H50N8O2S 694.93 −15.55
10 19,311,613 C41H33N3O4S 663.78 −15.55
11 58,320,126 C33H48N14O22+ 672.83 −15.50
12 67,754,078 C44H55N3O2S 689.99 −15.40
  1. aPubChem compound identifier; bg/mol; ckcal/mol